2,5-dihydro-1,4-diazepin-6-one

C5H6N2O — CID 91111355

IUPAC2,5-dihydro-1,4-diazepin-6-one
SMILESO=C1C=NCC=NC1
InChIInChI=1S/C5H6N2O/c8-5-3-6-1-2-7-4-5/h1,4H,2-3H2
InChIKeyGIBLPLNNVDHFCI-UHFFFAOYSA-N
MW110.12 g/mol
LogP-0.29
Rot. Bonds

About 2,5-dihydro-1,4-diazepin-6-one

2,5-dihydro-1,4-diazepin-6-one (PubChem CID 91111355) has the molecular formula C5H6N2O and a molecular weight of 110.12 g/mol. Its IUPAC name is 2,5-dihydro-1,4-diazepin-6-one.

Molecular Properties

Compound Name2,5-dihydro-1,4-diazepin-6-one
PubChem CID91111355
Molecular FormulaC5H6N2O
Molecular Weight110.12 g/mol
Exact Mass110.05
IUPAC Name2,5-dihydro-1,4-diazepin-6-one
SMILESO=C1C=NCC=NC1
InChIInChI=1S/C5H6N2O/c8-5-3-6-1-2-7-4-5/h1,4H,2-3H2
InChIKeyGIBLPLNNVDHFCI-UHFFFAOYSA-N
XLogP-0.29
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.12
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydro-1,4-diazepin-6-one?
The IUPAC name of 2,5-dihydro-1,4-diazepin-6-one (CID 91111355) is 2,5-dihydro-1,4-diazepin-6-one.
What is the SMILES notation for 2,5-dihydro-1,4-diazepin-6-one?
The canonical SMILES for 2,5-dihydro-1,4-diazepin-6-one is O=C1C=NCC=NC1.
What is the InChIKey of 2,5-dihydro-1,4-diazepin-6-one?
The InChIKey is GIBLPLNNVDHFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O/c8-5-3-6-1-2-7-4-5/h1,4H,2-3H2.
What are the key properties of 2,5-dihydro-1,4-diazepin-6-one?
2,5-dihydro-1,4-diazepin-6-one has a molecular weight of 110.12 g/mol, XLogP of -0.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydro-1,4-diazepin-6-one is sourced from PubChem (CID 91111355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).